sodium 2-(4-chloro-2-methylphenoxy)acetate

C9H8ClNaO3 — CID 2724048

IUPACsodium 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)[O-].[Na+]
InChIInChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeySTAPBGVGYWCRTF-UHFFFAOYSA-M
MW222.60 g/mol
LogP-2.22
Rot. Bonds3

About sodium 2-(4-chloro-2-methylphenoxy)acetate

sodium 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 2724048) has the molecular formula C9H8ClNaO3 and a molecular weight of 222.60 g/mol. Its IUPAC name is sodium 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Namesodium 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID2724048
Molecular FormulaC9H8ClNaO3
Molecular Weight222.60 g/mol
Exact Mass222.01
IUPAC Namesodium 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)[O-].[Na+]
InChIInChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1
InChIKeySTAPBGVGYWCRTF-UHFFFAOYSA-M
XLogP-2.22
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.60
LogP ≤ 5-2.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of sodium 2-(4-chloro-2-methylphenoxy)acetate (CID 2724048) is sodium 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for sodium 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for sodium 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is STAPBGVGYWCRTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO3.Na/c1-6-4-7(10)2-3-8(6)13-5-9(11)12;/h2-4H,5H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(4-chloro-2-methylphenoxy)acetate?
sodium 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 222.60 g/mol, XLogP of -2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 2724048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).